methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate

C16H15ClN2O6S — CID 100529126

IUPACmethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN2O6S/c1-3-18(12-6-9-15(17)14(10-12)16(20)25-2)26(23,24)13-7-4-11(5-8-13)19(21)22/h4-10H,3H2,1-2H3
InChIKeyRRKUAXIQAHLHHY-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate

methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100529126) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID100529126
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Namemethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClN2O6S/c1-3-18(12-6-9-15(17)14(10-12)16(20)25-2)26(23,24)13-7-4-11(5-8-13)19(21)22/h4-10H,3H2,1-2H3
InChIKeyRRKUAXIQAHLHHY-UHFFFAOYSA-N
XLogP3.25
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate (CID 100529126) is methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate is CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is RRKUAXIQAHLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-3-18(12-6-9-15(17)14(10-12)16(20)25-2)26(23,24)13-7-4-11(5-8-13)19(21)22/h4-10H,3H2,1-2H3.
What are the key properties of methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 398.82 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).